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Summary Geometry Related PDB entries

977

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.38Å	1.35Å
N1	HN11	sing	0.97Å	1.02Å
N1	HN12	sing	0.97Å	1.02Å
C2	N3	doub	1.32Å	1.33Å	Aromatic
C2	N9	sing	1.33Å	1.40Å	Aromatic
N3	C4	sing	1.33Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.41Å	Aromatic
C4	C10	sing	1.48Å	1.48Å	Aromatic
C5	BR6	sing	1.89Å	1.94Å
C5	C7	sing	1.39Å	1.51Å	Aromatic
C7	O8	sing	1.36Å	1.25Å
C7	N9	doub	1.33Å	1.37Å	Aromatic
O8	HO8	sing	0.97Å	0.95Å
C10	C11	sing	1.39Å	1.42Å	Aromatic
C10	C15	doub	1.39Å	1.43Å	Aromatic
C11	C12	doub	1.38Å	1.42Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	sing	1.38Å	1.42Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.38Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	sing	1.38Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	H15	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	HN11	119.1°	120.0°
C2	N1	HN12	108.8°	120.0°
N1	C2	N3	119.1°	119.2°
N1	C2	N9	119.9°	119.1°
HN11	N1	HN12	108.8°	120.0°
N3	C2	N9	121.1°	121.8°
C2	N3	C4	121.3°	120.8°
C2	N9	C7	122.5°	120.8°
N3	C4	C5	121.2°	119.1°
N3	C4	C10	117.7°	120.4°
C5	C4	C10	121.1°	120.5°
C4	C5	BR6	122.1°	120.8°
C4	C5	C7	116.9°	118.4°
C4	C10	C11	121.1°	120.1°
C4	C10	C15	119.1°	120.1°
BR6	C5	C7	121.0°	120.8°
C5	C7	O8	122.1°	120.4°
C5	C7	N9	117.1°	119.2°
O8	C7	N9	120.8°	120.4°
C7	O8	HO8	122.2°	106.8°
C11	C10	C15	119.7°	119.7°
C10	C11	C12	120.2°	119.9°
C10	C11	H11	119.8°	120.1°
C10	C15	C14	119.9°	119.9°
C10	C15	H15	120.8°	120.1°
C12	C11	H11	120.0°	120.0°
C11	C12	C13	119.9°	120.1°
C11	C12	H12	120.0°	119.9°
C13	C12	H12	120.1°	119.9°
C12	C13	C14	120.1°	120.3°
C12	C13	H13	120.0°	119.9°
C14	C13	H13	119.9°	119.8°
C13	C14	C15	120.1°	120.1°
C13	C14	H14	120.2°	120.0°
C15	C14	H14	119.7°	120.0°
C14	C15	H15	119.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	HN11	HN12	125.3°	179.7°
N1	C2	N3	N9	179.3°	179.7°
N1	C2	N3	C4	179.8°	179.8°
N1	C2	N9	C7	179.5°	180.0°
HN11	N1	C2	N3	180.0°	179.8°
HN11	N1	C2	N9	0.7°	0.1°
HN12	N1	C2	N3	54.7°	0.6°
HN12	N1	C2	N9	126.0°	179.7°
C2	N3	C4	C5	0.5°	0.4°
C2	N3	C4	C10	178.8°	179.7°
N3	C2	N9	C7	0.2°	0.3°
N9	C2	N3	C4	0.6°	0.5°
C2	N9	C7	C5	0.2°	0.0°
C2	N9	C7	O8	179.8°	180.0°
N3	C4	C5	C10	178.3°	179.8°
N3	C4	C5	BR6	179.2°	179.7°
N3	C4	C5	C7	0.1°	0.2°
N3	C4	C10	C11	110.0°	140.2°
N3	C4	C10	C15	71.3°	39.4°
C4	C5	BR6	C7	179.3°	179.9°
C4	C5	C7	O8	179.8°	179.9°
C4	C5	C7	N9	0.2°	0.1°
C5	C4	C10	C11	71.7°	39.9°
C5	C4	C10	C15	107.0°	140.4°
C10	C4	C5	BR6	1.0°	0.1°
C10	C4	C5	C7	178.4°	180.0°
C4	C10	C11	C15	178.7°	179.7°
C4	C10	C11	C12	178.5°	179.8°
C4	C10	C11	H11	1.5°	0.3°
C4	C10	C15	C14	178.5°	180.0°
C4	C10	C15	H15	1.5°	0.1°
BR6	C5	C7	O8	0.9°	0.1°
BR6	C5	C7	N9	179.6°	179.9°
C5	C7	O8	N9	179.5°	180.0°
C5	C7	O8	HO8	180.0°	90.0°
N9	C7	O8	HO8	0.5°	90.0°
C10	C11	C12	H11	180.0°	179.5°
C10	C11	C12	C13	0.3°	0.5°
C10	C11	C12	H12	179.7°	179.7°
C11	C10	C15	C14	0.2°	0.3°
C11	C10	C15	H15	179.8°	179.8°
C15	C10	C11	C12	0.2°	0.6°
C15	C10	C11	H11	179.8°	179.9°
C10	C15	C14	C13	0.1°	0.0°
C10	C15	C14	H15	180.0°	179.9°
C10	C15	C14	H14	179.9°	180.0°
C11	C12	C13	H12	180.0°	179.8°
C11	C12	C13	C14	0.7°	0.2°
C11	C12	C13	H13	179.3°	179.8°
H11	C11	C12	C13	179.7°	180.0°
H11	C11	C12	H12	0.3°	0.2°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	0.6°	0.1°
C12	C13	C14	H14	179.4°	180.0°
H12	C12	C13	C14	179.4°	180.0°
H12	C12	C13	H13	0.6°	0.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	H15	179.8°	179.9°
H13	C13	C14	C15	179.4°	180.0°
H13	C13	C14	H14	0.6°	0.0°
H14	C14	C15	H15	0.2°	0.0°

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